partialChargeProcessor.h

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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
//

#ifndef BALL_QSAR_PARTIALCHARGEPROCESSOR_H
#define BALL_QSAR_PARTIALCHARGEPROCESSOR_H

#include <BALL/KERNEL/PTE.h>
#include <BALL/DATATYPE/hashSet.h>

#include <vector>
#include <utility>

namespace BALL
{
  class AtomContainer;
  class Atom;

  class BALL_EXPORT PartialChargeProcessor
    : public UnaryProcessor<AtomContainer>
  {
    public:

    BALL_CREATE(PartialChargeProcessor)

    
    PartialChargeProcessor();
  
    PartialChargeProcessor(const PartialChargeProcessor& pc);

    virtual ~PartialChargeProcessor();

    PartialChargeProcessor& operator = (const PartialChargeProcessor& pc);
    
      void calculatePEOE(AtomContainer& ac);
  
    void setDataFolder(const char* folder);

    virtual Processor::Result operator () (AtomContainer& ac);

    private:

    /*_ @name Accessors
    */

    std::pair<std::vector<float>, std::vector<float> > readIonizationEnergies_();

    
    /*_ Helper function to get the ionization energy for an element
    */
    float getIonizationEnergy_(Element::AtomicNumber atomic_number, Size charge);


    void readElectronAffinities_(std::vector<float>& electron_affinities);

    /*_ Helper funtion to get the electron affinity of an element
    */
    float getElectronAffinity_(Element::AtomicNumber atomic_number, Size charge);

    /*_ Helper function to get the PEOE a,b and c factor
    */
    void getabcFactors_(Atom* atom, float& a, float& b, float& c);

    HashSet<Element::AtomicNumber> warned_elements_;
    
    String data_folder_;
  };
} // namespace BALL

#endif // BALL_QSAR_RINGFINDER_H

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